[(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate

C94H74O18 — CID 102472525

About [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate

[(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate (PubChem CID 102472525) has the molecular formula C94H74O18 and a molecular weight of 1491.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate
• PubChem CID: 102472525
• Molecular Formula: C94H74O18
• Molecular Weight: 1491.61 g/mol
• Exact Mass: 1490.49
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate
• SMILES: CCCCCO[C@@H]1O[C@H](COC(=O)c2ccc3ccccc3c2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccc4ccccc4c3)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H]2OC(=O)c2ccc3ccccc3c2)[C@H](OC(=O)c2ccc3ccccc3c2)[C@H]1OC(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C94H74O18/c1-2-3-18-47-102-93-84(110-91(100)76-45-38-62-24-9-16-31-69(62)53-76)83(109-90(99)75-44-37-61-23-8-15-30-68(61)52-75)81(79(105-93)56-104-87(96)72-41-34-58-20-5-12-27-65(58)49-72)112-94-85(111-92(101)77-46-39-63-25-10-17-32-70(63)54-77)82(108-89(98)74-43-36-60-22-7-14-29-67(60)51-74)80(107-88(97)73-42-35-59-21-6-13-28-66(59)50-73)78(106-94)55-103-86(95)71-40-33-57-19-4-11-26-64(57)48-71/h4-17,19-46,48-54,78-85,93-94H,2-3,18,47,55-56H2,1H3/t78-,79-,80+,81-,82+,83+,84-,85-,93-,94+/m1/s1
• InChIKey: NDYNAQSIBNCBFU-BLINSKPYSA-N
• XLogP: 17.94
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.61
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate (CID 102472525) is [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate is CCCCCO[C@@H]1O[C@H](COC(=O)c2ccc3ccccc3c2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccc4ccccc4c3)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H]2OC(=O)c2ccc3ccccc3c2)[C@H](OC(=O)c2ccc3ccccc3c2)[C@H]1OC(=O)c1ccc2ccccc2c1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate?

The InChIKey is NDYNAQSIBNCBFU-BLINSKPYSA-N. The full InChI is InChI=1S/C94H74O18/c1-2-3-18-47-102-93-84(110-91(100)76-45-38-62-24-9-16-31-69(62)53-76)83(109-90(99)75-44-37-61-23-8-15-30-68(61)52-75)81(79(105-93)56-104-87(96)72-41-34-58-20-5-12-27-65(58)49-72)112-94-85(111-92(101)77-46-39-63-25-10-17-32-70(63)54-77)82(108-89(98)74-43-36-60-22-7-14-29-67(60)51-74)80(107-88(97)73-42-35-59-21-6-13-28-66(59)50-73)78(106-94)55-103-86(95)71-40-33-57-19-4-11-26-64(57)48-71/h4-17,19-46,48-54,78-85,93-94H,2-3,18,47,55-56H2,1H3/t78-,79-,80+,81-,82+,83+,84-,85-,93-,94+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate?

[(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate has a molecular weight of 1491.61 g/mol, XLogP of 17.94, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-bis(naphthalene-2-carbonyloxy)-6-pentoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(naphthalene-2-carbonyloxy)-6-(naphthalene-2-carbonyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 102472525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).